ChemSpider 2D Image | (1R)-1-[(Isopropoxycarbonyl)oxy]ethyl (6R,7R)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C21H27N5O9S2

(1R)-1-[(Isopropoxycarbonyl)oxy]ethyl (6R,7R)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC21H27N5O9S2
  • Average mass557.597 Da
  • Monoisotopic mass557.125000 Da
  • ChemSpider ID62490127

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R)-1-[(Isopropoxycarbonyl)oxy]ethyl (6R,7R)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
(1R)-1-[(Isopropoxycarbonyl)oxy]ethyl (6R,7R)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
(1R)-1-[(Isopropoxycarbonyl)oxy]ethyl-(6R,7R)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(1R)-1-[(Isopropoxycarbonyl)oxy]ethyl-(6R,7R)-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-3-(méthoxyméthyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate de (1R)-1-[(isopropoxycarbonyl)oxy]éthyle [French] [ACD/IUPAC Name]
(6R,7R)-7-{[(2E)-2-(2-Imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-3-(méthoxyméthyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate de (1R)-1-[(isopropoxycarbonyl)oxy]éth yle [French] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2E)-2-(2,3-dihydro-2-imino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-3-(methoxymethyl)-8-oxo-, (1R)-1-[[(1-methylethoxy)carbonyl]oxy]e thyl ester, (6R,7R)- [ACD/Index Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-3-(methoxymethyl)-8-oxo-, (1R)-1-[[(1-methylethoxy)carbonyl]oxy]ethyl ester, (6R,7R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 131.8±0.5 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 229 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 352.5±7.0 cm3

Click to predict properties on the Chemicalize site


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